5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one

C16H11ClN6OS — CID 135534243

About 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one

5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one (PubChem CID 135534243) has the molecular formula C16H11ClN6OS and a molecular weight of 370.83 g/mol. Its IUPAC name is 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
• PubChem CID: 135534243
• Molecular Formula: C16H11ClN6OS
• Molecular Weight: 370.83 g/mol
• Exact Mass: 370.04
• IUPAC Name: 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
• SMILES: Cc1cc2c(cc1Cl)C(=Nn1c(-c3ccncc3)n[nH]c1=S)C(=O)N2
• InChI: InChI=1S/C16H11ClN6OS/c1-8-6-12-10(7-11(8)17)13(15(24)19-12)22-23-14(20-21-16(23)25)9-2-4-18-5-3-9/h2-7H,1H3,(H,21,25)(H,19,22,24)
• InChIKey: NANFRODQRDDDNW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 87.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.83
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?

The IUPAC name of 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one (CID 135534243) is 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one.

What is the SMILES notation for 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?

The canonical SMILES for 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one is Cc1cc2c(cc1Cl)C(=Nn1c(-c3ccncc3)n[nH]c1=S)C(=O)N2.

What is the InChIKey of 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?

The InChIKey is NANFRODQRDDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6OS/c1-8-6-12-10(7-11(8)17)13(15(24)19-12)22-23-14(20-21-16(23)25)9-2-4-18-5-3-9/h2-7H,1H3,(H,21,25)(H,19,22,24).

What are the key properties of 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one?

5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one has a molecular weight of 370.83 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one is sourced from PubChem (CID 135534243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).